Update mdrun test comparison infrastructure
[gromacs.git] / src / programs / mdrun / tests / minimize.cpp
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1 /*
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36 /*! \internal \file
37 * \brief
38 * Tests for the energy minimization functionality.
40 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \ingroup module_mdrun_integration_tests
43 #include "gmxpre.h"
45 #include <map>
46 #include <memory>
47 #include <string>
48 #include <tuple>
49 #include <vector>
51 #include <gtest/gtest.h>
53 #include "gromacs/options/filenameoption.h"
54 #include "gromacs/topology/idef.h"
55 #include "gromacs/topology/ifunc.h"
56 #include "gromacs/trajectory/energyframe.h"
57 #include "gromacs/trajectory/trajectoryframe.h"
58 #include "gromacs/utility/basenetwork.h"
59 #include "gromacs/utility/stringutil.h"
61 #include "testutils/mpitest.h"
62 #include "testutils/refdata.h"
63 #include "testutils/simulationdatabase.h"
64 #include "testutils/testasserts.h"
66 #include "energycomparison.h"
67 #include "energyreader.h"
68 #include "moduletest.h"
70 namespace gmx
72 namespace test
74 namespace
77 /*! \brief Test fixture base for energy minimizaiton
79 * This test ensures mdrun can run an energy minimization, reaching
80 * a reproducible final energy.
82 * The choices for tolerance are arbitrary but sufficient. */
83 class EnergyMinimizationTest : public MdrunTestFixture,
84 public ::testing::WithParamInterface <
85 std::tuple < std::string, std::string>>
89 /*! \brief Database of empirical tolerances for EM integrators on the various systems. */
90 std::unordered_map<std::string, FloatingPointTolerance> potentialEnergyToleranceForSystem_g =
93 "argon12",
94 relativeToleranceAsPrecisionDependentUlp(-1, 10, 200)
97 "tip3p5",
98 relativeToleranceAsPrecisionDependentUlp(-50, 150, 3800)
101 "glycine_vacuo",
102 relativeToleranceAsPrecisionDependentUlp(1000, 100, 100)
105 "alanine_vsite_vacuo",
106 relativeToleranceAsPrecisionDependentUlp(-160, 150, 400)
109 "glycine_no_constraints_vacuo",
110 relativeToleranceAsPrecisionDependentUlp(2000, 100, 100)
114 TEST_P(EnergyMinimizationTest, WithinTolerances)
116 auto params = GetParam();
117 auto simulationName = std::get<0>(params);
118 auto minimizer = std::get<1>(params);
119 SCOPED_TRACE(formatString("Comparing '%s' energy minimization for simulation '%s'",
120 minimizer.c_str(), simulationName.c_str()));
122 // TODO At some point we should also test PME-only ranks.
123 int numRanksAvailable = getNumberOfTestMpiRanks();
124 if (!isNumberOfPpRanksSupported(simulationName, numRanksAvailable))
126 fprintf(stdout, "Test system '%s' cannot run with %d ranks.\n"
127 "The supported numbers are: %s\n",
128 simulationName.c_str(), numRanksAvailable,
129 reportNumbersOfPpRanksSupported(simulationName).c_str());
130 return;
133 auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(),
134 minimizer.c_str(),
135 "no", "no");
136 mdpFieldValues["nsteps"] = "4";
138 int maxWarningsTolerated = (minimizer == "l-bfgs") ? 1 : 0;
139 // prepare the .tpr file
141 // TODO evolve grompp to report the number of warnings issued, so
142 // tests always expect the right number.
143 CommandLine caller;
144 caller.append("grompp");
145 caller.addOption("-maxwarn", maxWarningsTolerated);
146 runner_.useTopGroAndNdxFromDatabase(simulationName);
147 runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
148 EXPECT_EQ(0, runner_.callGrompp(caller));
151 // do mdrun, preparing to check the energies later
152 runner_.edrFileName_ = fileManager_.getTemporaryFilePath("minimize.edr");
154 CommandLine mdrunCaller;
155 mdrunCaller.append("mdrun");
156 if (minimizer == "l-bfgs" && getNumberOfTestMpiRanks() > 1)
158 // Ideally we would use this death test, but it is not
159 // stable enough in Jenkins, so we just skip it.
160 //EXPECT_DEATH_IF_SUPPORTED(runner_.callMdrun(mdrunCaller),
161 // "L-BFGS minimization only supports a single rank");
162 return;
164 else
166 ASSERT_EQ(0, runner_.callMdrun(mdrunCaller));
170 EnergyTermsToCompare energyTermsToCompare
173 interaction_function[F_EPOT].longname, potentialEnergyToleranceForSystem_g.at(simulationName)
177 TestReferenceData refData;
178 auto checker = refData.rootChecker()
179 .checkCompound("Simulation", simulationName)
180 .checkCompound("Minimizer", minimizer);
181 checkEnergiesAgainstReferenceData(runner_.edrFileName_,
182 energyTermsToCompare,
183 &checker);
186 //! Containers of systems and integrators to test.
187 //! \{
188 std::vector<std::string> unconstrainedSystemsToTest_g = { "argon12", "glycine_no_constraints_vacuo" };
189 std::vector<std::string> minimizersToTest_g = { "steep", "cg", "l-bfgs" };
191 std::vector<std::string> constrainedSystemsToTest_g = { "tip3p5", "glycine_vacuo", "alanine_vsite_vacuo" };
192 std::vector<std::string> minimizersToTestWithConstraints_g = { "steep", "cg" };
193 //! \}
195 // The time for OpenCL kernel compilation means these tests might time
196 // out. If that proves to be a problem, these can be disabled for
197 // OpenCL builds. However, once that compilation is cached for the
198 // lifetime of the whole test binary process, these tests should run in
199 // such configurations.
200 INSTANTIATE_TEST_CASE_P(MinimizersWorkWithConstraints, EnergyMinimizationTest,
201 ::testing::Combine(::testing::ValuesIn(constrainedSystemsToTest_g),
202 ::testing::ValuesIn(minimizersToTestWithConstraints_g)));
203 INSTANTIATE_TEST_CASE_P(MinimizersWork, EnergyMinimizationTest,
204 ::testing::Combine(::testing::ValuesIn(unconstrainedSystemsToTest_g),
205 ::testing::ValuesIn(minimizersToTest_g)));
207 } // namespace
208 } // namespace test
209 } // namespace gmx